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	hartrees
Energy at 0K	-227.353537
Energy at 298.15K	-227.360568
HF Energy	-227.353537
Nuclear repulsion energy	154.584648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3573	3402	1.17
2	A'	3087	2940	26.14
3	A'	3072	2926	2.26
4	A'	2392	2278	15.92
5	A'	1682	1602	38.72
6	A'	1503	1432	5.36
7	A'	1472	1402	4.80
8	A'	1413	1346	16.31
9	A'	1315	1252	0.58
10	A'	1140	1086	27.40
11	A'	1024	975	29.51
12	A'	963	917	4.61
13	A'	771	734	235.33
14	A'	528	503	2.17
15	A'	385	366	9.18
16	A'	165	157	7.59
17	A"	3673	3498	5.07
18	A"	3145	2995	19.68
19	A"	3120	2971	0.01
20	A"	1396	1329	0.02
21	A"	1316	1253	0.11
22	A"	1167	1111	0.01
23	A"	975	928	0.41
24	A"	762	726	1.63
25	A"	387	368	0.00
26	A"	293	279	51.70
27	A"	102	97	2.36

Atom	x (Å)	y (Å)	z (Å)
H1	2.567	-0.071	0.824
H2	2.567	-0.071	-0.824
N3	2.223	-0.551	0.000
H4	0.485	-1.276	0.877
H5	0.485	-1.276	-0.877
C6	0.779	-0.693	0.000
H7	0.263	1.236	0.883
H8	0.263	1.236	-0.883
C9	0.000	0.644	0.000
N10	-2.593	0.246	0.000
C11	-1.452	0.441	0.000

	H1	H2	N3	H4	H5	C6	H7	H8	C9	N10	C11
H1		1.6490	1.0142	2.4058	2.9465	2.0649	2.6497	3.1517	2.7897	5.2349	4.1350
H2	1.6490		1.0142	2.9465	2.4058	2.0649	3.1517	2.6497	2.7897	5.2349	4.1350
N3	1.0142	1.0142		2.0771	2.0771	1.4509	2.7952	2.7952	2.5238	4.8809	3.8066
H4	2.4058	2.9465	2.0771		1.7549	1.0937	2.5213	3.0752	2.1660	3.5437	2.7333
H5	2.9465	2.4058	2.0771	1.7549		1.0937	3.0752	2.5213	2.1660	3.5437	2.7333
C6	2.0649	2.0649	1.4509	1.0937	1.0937		2.1827	2.1827	1.5471	3.4996	2.5026
H7	2.6497	3.1517	2.7952	2.5213	3.0752	2.1827		1.7662	1.0950	3.1488	2.0866
H8	3.1517	2.6497	2.7952	3.0752	2.5213	2.1827	1.7662		1.0950	3.1488	2.0866
C9	2.7897	2.7897	2.5238	2.1660	2.1660	1.5471	1.0950	1.0950		2.6230	1.4664
N10	5.2349	5.2349	4.8809	3.5437	3.5437	3.4996	3.1488	3.1488	2.6230		1.1570
C11	4.1350	4.1350	3.8066	2.7333	2.7333	2.5026	2.0866	2.0866	1.4664	1.1570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	N3	H2	108.776	H1	N3	C6	112.586
H2	N3	C6	112.586	N3	C6	H4	108.614
N3	C6	H5	108.614	N3	C6	C9	114.630
H4	C6	H5	106.692	H4	C6	C9	108.999
H5	C6	C9	108.999	C6	C9	H7	110.232
C6	C9	H8	110.232	C6	C9	C11	112.265
H7	C9	H8	107.507	H7	C9	C11	108.228
H8	C9	C11	108.228	C9	C11	N10	178.244

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)

using model chemistry: wB97X-D/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	H	0.302
2	H	0.302
3	N	-0.627
4	H	0.176
5	H	0.176
6	C	-0.258
7	H	0.198
8	H	0.198
9	C	-0.091
10	N	-0.475
11	C	0.099

	x	y	z	Total
	3.793	1.613	0.000	4.122
CHELPG
AIM
ESP

	x	y	z
x	9.473	-0.010	0.000
y	-0.010	6.001	0.000
z	0.000	0.000	5.551

<r²>	153.046
(<r²>)^1/2	12.371

All results from a given calculation for C3H6N2 (3-Aminopropionitrile)

using model chemistry: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₃H₆N₂ (3-Aminopropionitrile)